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arXiv · 1202.0110

Spin state of negative charge-transfer material SrCoO3

J. Kuneš·V. Křápek·N. Parragh·G. Sangiovanni·A. Toschi·A. V. Kozhevnikov
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Abstract

We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our calculations lead to a ferromagnetic metal in agreement with experiment. We find that, contrary to some suggestions, the local moment in SrCoO3 does not arise from intermediate spin state, but is a result of coherent superposition of many different atomic states. We discuss how attribution of magnetic response to different atomic states in solids with local moments can be quantified.

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J. Kuneš, V. Křápek, N. Parragh, G. Sangiovanni, A. Toschi, A. V. Kozhevnikov. 2012-09-24. Spin state of negative charge-transfer material SrCoO3. https://doi.org/10.1103/physrevlett.109.117206

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